Try beta.chemspider
- 5 of 5 defined stereocentres
4-(beta-D-Glucopyranosyloxy)benzyl 3,4-dihydroxybenzoate
C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI=1S/C20H22O10/c21-8-15-16(24)17(25)18(26)20(30-15)29-12-4-1-10(2-5-12)9-28-19(27)11-3-6-13(22)14(23)7-11/h1-7,15-18,20-26H,8-9H2/t15-,16-,17+,18-,20-/m1/s1
LRFIKYDSTHZRKW-BFMVXSJESA-N
CSID:8585414, http://www.chemspider.com/Chemical-Structure.8585414.html (accessed 19:11, May 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.39 (Adapted Stein & Brown method) Melting Pt (deg C): 278.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-019 (Modified Grain method) Subcooled liquid VP: 3.63E-016 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7138 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.48E-027 atm-m3/mole Group Method: 1.28E-035 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.524E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -24.577 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3717 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0918 (weeks ) Biowin4 (Primary Survey Model) : 4.1318 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8824 Biowin6 (MITI Non-Linear Model): 0.3741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1691 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.84E-014 Pa (3.63E-016 mm Hg) Log Koa (Koawin est ): 24.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E+007 Octanol/air (Koa) model: 1.14E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.4258 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.317 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.18 Log Koc: 1.969 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.775E-002 L/mol-sec Kb Half-Life at pH 8: 212.511 days Kb Half-Life at pH 7: 5.818 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.09 (estimated) Volatilization from Water: Henry LC: 6.48E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.857E+023 hours (7.737E+021 days) Half-Life from Model Lake : 2.026E+024 hours (8.441E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.36e-010 2.64 1000 Water 38.4 360 1000 Soil 61.6 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 583 hr
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